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Er8Se3S5

Alexandria ALEX

Alex-ID: agm009447308 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er8Se3S5
Alex-ID
agm009447308
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
344.52
ų
Cell a
7.8798
Å
Cell b
7.8798
Å
Cell c
7.8798
Å
α angle
59.82
°
β angle
59.82
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Se3S5
Er
8.00 · 50.0%
Se
3.00 · 18.8%
S
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-2.0694
eV/atom
Corrected total energy
-100.7228
eV
Raw total energy
-97.4055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Er2SeS ErS

Computed at

2024-05-15 18:13:31.899846

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009447308).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm009447308
data_agm009447308
_cell_length_a     7.87982
_cell_length_b     7.87982
_cell_length_c     7.87982
_cell_angle_alpha  59.81623
_cell_angle_beta   59.81623
_cell_angle_gamma  59.81623
_cell_volume       344.52308
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Er1 Er 0.73232 0.24844 0.24844 1.00000
  Er2 Er 0.24844 0.73232 0.24844 1.00000
  Er3 Er 0.24844 0.24844 0.73232 1.00000
  Er4 Er 0.74054 0.74054 0.74054 1.00000
  Er5 Er 0.26768 0.75156 0.75156 1.00000
  Er6 Er 0.75156 0.26768 0.75156 1.00000
  Er7 Er 0.75156 0.75156 0.26768 1.00000
  Er8 Er 0.25946 0.25946 0.25946 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Se3 Se 0.00000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
  S5 S 0.50000 0.50000 0.50000 1.00000
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